element(s): ['Ga'] AFLOW prototype label: A_oC8_64_f Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.5397', '1.6992092', '1.0032161', '0.84397269', '0.081681897'] model name: Sim_LAMMPS_Polymorphic_BereSerra_2006_GaN__SM_518345582208_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ga'] representative atom coordinates = [[0. 0.84397269 0.0816819 ]] spacegroup = 64 cell = [[4.5397, 0, 0], [0, 7.7139, 0], [0, 0, 4.5543]] ========================================= Step Time Energy fmax BFGS: 0 16:40:59 -7.236735 3.3503 BFGS: 1 16:40:59 -7.730686 3.2586 BFGS: 2 16:40:59 -8.203356 3.0868 BFGS: 3 16:40:59 -8.626359 2.8478 BFGS: 4 16:40:59 -8.997187 2.5530 BFGS: 5 16:40:59 -9.316296 2.2143 BFGS: 6 16:40:59 -9.586722 1.9102 BFGS: 7 16:40:59 -9.813620 1.7370 BFGS: 8 16:40:59 -10.002525 1.5503 BFGS: 9 16:40:59 -10.152669 1.3587 BFGS: 10 16:40:59 -10.275800 1.1591 BFGS: 11 16:40:59 -10.379807 0.9472 BFGS: 12 16:40:59 -10.468704 0.7187 BFGS: 13 16:40:59 -10.543122 0.6075 BFGS: 14 16:40:59 -10.600466 0.4467 BFGS: 15 16:40:59 -10.632305 0.3489 BFGS: 16 16:40:59 -10.639734 0.2461 BFGS: 17 16:40:59 -10.644369 0.0847 BFGS: 18 16:40:59 -10.644586 0.0770 BFGS: 19 16:40:59 -10.647458 0.1063 BFGS: 20 16:40:59 -10.649944 0.1151 BFGS: 21 16:40:59 -10.652071 0.0686 BFGS: 22 16:40:59 -10.652722 0.0369 BFGS: 23 16:40:59 -10.652997 0.0475 BFGS: 24 16:40:59 -10.653421 0.0709 BFGS: 25 16:40:59 -10.654572 0.1096 BFGS: 26 16:40:59 -10.657337 0.1620 BFGS: 27 16:40:59 -10.660491 0.1850 BFGS: 28 16:40:59 -10.663636 0.1850 BFGS: 29 16:40:59 -10.666660 0.1737 BFGS: 30 16:40:59 -10.669363 0.1471 BFGS: 31 16:40:59 -10.671408 0.0824 BFGS: 32 16:40:59 -10.671946 0.0327 BFGS: 33 16:41:00 -10.672038 0.0136 BFGS: 34 16:41:00 -10.672049 0.0126 BFGS: 35 16:41:00 -10.672062 0.0116 BFGS: 36 16:41:00 -10.672081 0.0123 BFGS: 37 16:41:00 -10.672136 0.0135 BFGS: 38 16:41:00 -10.672248 0.0140 BFGS: 39 16:41:00 -10.672441 0.0118 BFGS: 40 16:41:00 -10.672645 0.0080 BFGS: 41 16:41:00 -10.672769 0.0038 BFGS: 42 16:41:00 -10.672796 0.0005 BFGS: 43 16:41:00 -10.672797 0.0001 BFGS: 44 16:41:00 -10.672797 0.0000 BFGS: 45 16:41:00 -10.672797 0.0000 BFGS: 46 16:41:00 -10.672797 0.0000 BFGS: 47 16:41:00 -10.672797 0.0000 BFGS: 48 16:41:00 -10.672797 0.0000 Minimization converged after 48 steps. Maximum force component: 9.828035434089612e-10 eV/Angstrom Maximum stress component: 4.410194111195375e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga', 'Ga'] basis = [[1.88079096e-37 8.37459188e-01 7.78961173e-02] [1.31854823e-36 6.62540812e-01 5.77896117e-01] [7.31142563e-36 3.37459188e-01 4.22103883e-01] [0.00000000e+00 1.62540812e-01 9.22103883e-01] [5.00000000e-01 3.37459188e-01 7.78961173e-02] [5.00000000e-01 1.62540812e-01 5.77896117e-01] [5.00000000e-01 8.37459188e-01 4.22103883e-01] [5.00000000e-01 6.62540812e-01 9.22103883e-01]] cellpar = Cell([[4.142771117289032, -3.650646564553435e-36, 0.0], [1.3601197586493724e-35, 6.790104737282207, 0.0], [0.0, 0.0, 4.4767174375536065]]) forces = [[ 5.10635965e-32 9.82803543e-10 -6.35466083e-10] [-5.10635965e-32 -9.82803543e-10 -6.35466083e-10] [ 1.96864492e-45 9.82803543e-10 6.35466083e-10] [-1.96864492e-45 -9.82803543e-10 6.35466083e-10] [ 5.10635965e-32 9.82803543e-10 -6.35466083e-10] [-5.10635965e-32 -9.82803543e-10 -6.35466083e-10] [ 1.96864492e-45 9.82803543e-10 6.35466083e-10] [-1.96864492e-45 -9.82803543e-10 6.35466083e-10]] stress = [-4.41019411e-11 1.38871702e-11 -1.46925756e-11 0.00000000e+00 0.00000000e+00 1.63068569e-46] energy per atom = -1.3340995809489606 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0